[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate

C17H28O3 — CID 21159763

IUPAC[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(/CO)CCC=C(C)C
InChIInChI=1S/C17H28O3/c1-14(2)7-5-9-17(13-18)10-6-8-15(3)11-12-20-16(4)19/h7,10-11,18H,5-6,8-9,12-13H2,1-4H3/b15-11+,17-10+
InChIKeyBMSVLAYVQJTTLX-HLBUFHHISA-N
MW280.41 g/mol
LogP3.94
Rot. Bonds9

About [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate

[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate (PubChem CID 21159763) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
PubChem CID21159763
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(/CO)CCC=C(C)C
InChIInChI=1S/C17H28O3/c1-14(2)7-5-9-17(13-18)10-6-8-15(3)11-12-20-16(4)19/h7,10-11,18H,5-6,8-9,12-13H2,1-4H3/b15-11+,17-10+
InChIKeyBMSVLAYVQJTTLX-HLBUFHHISA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[12-hydroxy-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] acetate
CID 163062353
(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate (CID 21159763) is [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(/CO)CCC=C(C)C.
What is the InChIKey of [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate?
The InChIKey is BMSVLAYVQJTTLX-HLBUFHHISA-N. The full InChI is InChI=1S/C17H28O3/c1-14(2)7-5-9-17(13-18)10-6-8-15(3)11-12-20-16(4)19/h7,10-11,18H,5-6,8-9,12-13H2,1-4H3/b15-11+,17-10+.
What are the key properties of [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate?
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 21159763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).